smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCCCC(=O)NC[C@H](O)C[P@](=O)([O-])O	ZINC000043628283	205083192	/nfs/dbraw/zinc/08/31/92/205083192.db2.gz	FFOKDXWZQOOQIU-SFHVURJKSA-N	-1	1	393.505	4.123	1	30		GIEFMM
CC(C)=CC[C@H]1C(=O)C(=C([O-])CCC(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000100772831	571817017	/nfs/dbraw/zinc/81/70/17/571817017.db2.gz	RWECBKPOUYVUPL-KSFYIVLOSA-N	-1	1	376.493	4.016	1	30	endogenous,in-man	GIEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)c(Cl)c1	ZINC000066156884	222138604	/nfs/dbraw/zinc/13/86/04/222138604.db2.gz	FRIFUPRPQZWQRD-APSNUPSMSA-N	-1	1	386.816	4.336	1	30		GIEFMM
CC(C)=CC[C@@H]1C(=O)C(=C([O-])CCC(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000100772835	571816818	/nfs/dbraw/zinc/81/68/18/571816818.db2.gz	RWECBKPOUYVUPL-OPAMFIHVSA-N	-1	1	376.493	4.016	1	30	endogenous,in-man	GIEFMM
O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Cl)=C1Nc1ccc(Cl)cc1	ZINC000026150157	207309646	/nfs/dbraw/zinc/30/96/46/207309646.db2.gz	PSQOXAOZNHIMKR-UHFFFAOYSA-N	-1	1	385.210	4.067	1	30		GIEFMM
N#Cc1ccc(-c2ccc(OC[C@H](c3ccc(F)cc3)N([O-])C=O)cc2)cc1	ZINC000029333725	207359841	/nfs/dbraw/zinc/35/98/41/207359841.db2.gz	BXGFONUNBZSLOU-JOCHJYFZSA-N	-1	1	376.387	4.332	1	30		GIEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(-c3ccc(N)nc3)cc2C2=CCCCC2)n1	ZINC000053312716	222009412	/nfs/dbraw/zinc/00/94/12/222009412.db2.gz	WIJZTEXAANZDIG-UHFFFAOYSA-N	-1	1	384.443	4.135	1	30		GIEFMM
CC(C)=CC[C@@H]1C(=O)C(=C([O-])CCC(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100772837	571817296	/nfs/dbraw/zinc/81/72/96/571817296.db2.gz	RWECBKPOUYVUPL-ZHRRBRCNSA-N	-1	1	376.493	4.016	1	30	endogenous,in-man	GIEFMM
CCOc1ccc(NC2=C(Cl)C(=O)c3[n-]c(-c4ccccc4)nc3C2=O)cc1	ZINC000029048761	207353167	/nfs/dbraw/zinc/35/31/67/207353167.db2.gz	PLFCUQRUABJZIA-UHFFFAOYSA-N	-1	1	393.830	4.417	1	30		GIEFMM
CN(C([S-])=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1cccc(Cl)c1	ZINC000102187470	535930701	/nfs/dbraw/zinc/93/07/01/535930701.db2.gz	JOUGJHWGTHRZNY-OBGWFSINSA-N	-1	1	393.295	4.430	1	30		GIEFMM
O=C([N-]S(=O)(=O)c1cc2cc(Cl)ccc2o1)Nc1ccc(Cl)cc1	ZINC000028100296	207334613	/nfs/dbraw/zinc/33/46/13/207334613.db2.gz	QJLCFHLTMFBQHT-UHFFFAOYSA-N	-1	1	385.228	4.454	1	30		GIEFMM
O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1	ZINC000028100296	207334617	/nfs/dbraw/zinc/33/46/17/207334617.db2.gz	QJLCFHLTMFBQHT-UHFFFAOYSA-N	-1	1	385.228	4.454	1	30		GIEFMM
CCOC(=O)c1c(C)oc2c1c(/C=N/C[C@H]1CCCO1)c([O-])c1ccccc21	ZINC000013837648	207002447	/nfs/dbraw/zinc/00/24/47/207002447.db2.gz	QLBYRCZIIIFQSB-CHOFVFFHSA-N	-1	1	381.428	4.375	1	30		GIEFMM
CC(C)Oc1c2cc(Cl)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1	ZINC000028768523	207348049	/nfs/dbraw/zinc/34/80/49/207348049.db2.gz	XMYUQMPYLKXPAK-UHFFFAOYSA-N	-1	1	396.838	4.221	1	30		GIEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2ccc(Br)cc2)=C([O-])C1(C)C	ZINC000101083221	208384618	/nfs/dbraw/zinc/38/46/18/208384618.db2.gz	OLXNQIZBISRWTN-YFLNMOBYSA-N	-1	1	391.261	4.373	1	30		GIEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2ccc(Br)cc2)C(=O)C1(C)C	ZINC000101083221	208384623	/nfs/dbraw/zinc/38/46/23/208384623.db2.gz	OLXNQIZBISRWTN-YFLNMOBYSA-N	-1	1	391.261	4.373	1	30		GIEFMM
CN(C([S-])=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccc(F)c(F)c1	ZINC000100830391	535930752	/nfs/dbraw/zinc/93/07/52/535930752.db2.gz	XKUAWYXSNDOWCO-OBGWFSINSA-N	-1	1	394.830	4.055	1	30		GIEFMM
C=C(C)[C@@H]1Cc2c(c(O)cc3oc4cc([O-])c(CC=C(C)C)c(O)c4c(=O)c23)O1	ZINC000062225493	206279874	/nfs/dbraw/zinc/27/98/74/206279874.db2.gz	SEGCUVJLNASWOR-INIZCTEOSA-N	-1	1	394.423	4.451	1	30	in-vivo	GIEFMM
C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1[O-]	ZINC000015120689	209192202	/nfs/dbraw/zinc/19/22/02/209192202.db2.gz	VGLKZKNLQQGYHR-GOSISDBHSA-N	-1	1	382.456	4.240	1	30		GIEFMM
COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(-n2cccn2)cc1	ZINC000071340515	211046838	/nfs/dbraw/zinc/04/68/38/211046838.db2.gz	ASYJQUWVKXKAKM-VMPITWQZSA-N	-1	1	399.244	4.245	1	30		GIEFMM
CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c([O-])c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3	ZINC000001547432	560181950	/nfs/dbraw/zinc/18/19/50/560181950.db2.gz	FBVTWLBYMYCVOT-QUZMMYODSA-N	-1	1	384.428	4.153	1	30	in-vitro	GIEFMM
CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c([O-])c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3	ZINC000013915778	560220990	/nfs/dbraw/zinc/22/09/90/560220990.db2.gz	FBVTWLBYMYCVOT-XLCDLSQCSA-N	-1	1	384.428	4.153	1	30	in-vitro	GIEFMM
CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c([O-])c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3	ZINC000003973955	560191894	/nfs/dbraw/zinc/19/18/94/560191894.db2.gz	FBVTWLBYMYCVOT-NVHXLNJBSA-N	-1	1	384.428	4.153	1	30	in-vitro	GIEFMM
CC=C1OC=C(c2c([O-])c3c(=O)cc(-c4ccccc4)oc3cc2OC)C1=O	ZINC000095486327	291134637	/nfs/dbraw/zinc/13/46/37/291134637.db2.gz	AMDNVTSDWCHFAA-CRKCGEKBSA-N	-1	1	376.364	4.018	1	30	biogenic,in-vitro	GIEFMM
CC=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc([O-])c-3c2=O)C1=O	ZINC000095486327	291134639	/nfs/dbraw/zinc/13/46/39/291134639.db2.gz	AMDNVTSDWCHFAA-CRKCGEKBSA-N	-1	1	376.364	4.018	1	30	biogenic,in-vitro	GIEFMM
COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccccc1N(C)C	ZINC000071332035	211046326	/nfs/dbraw/zinc/04/63/26/211046326.db2.gz	VCMIUJZSDMZLCS-CMDGGOBGSA-N	-1	1	376.250	4.125	1	30		GIEFMM
CN(C([S-])=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccc(Cl)cc1	ZINC000101256961	535931375	/nfs/dbraw/zinc/93/13/75/535931375.db2.gz	NBKCBASULXMMHK-OBGWFSINSA-N	-1	1	393.295	4.430	1	30		GIEFMM
C=CCNC(=S)Nc1ccc(-c2n[n-]c(=S)n2CCc2ccccc2)cc1	ZINC000029409819	209181222	/nfs/dbraw/zinc/18/12/22/209181222.db2.gz	NIBWZASBWCADEX-UHFFFAOYSA-N	-1	1	395.557	4.323	1	30		GIEFMM
C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000066078010	212075745	/nfs/dbraw/zinc/07/57/45/212075745.db2.gz	ASRCGMNGONCIBU-WSBRVHRESA-N	-1	1	388.504	4.100	1	30		GIEFMM
CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c([O-])c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3	ZINC000013915779	560221032	/nfs/dbraw/zinc/22/10/32/560221032.db2.gz	FBVTWLBYMYCVOT-XRIWHTSZSA-N	-1	1	384.428	4.153	1	30	in-vitro	GIEFMM
C=CCO[C@@H]1C2=C(CCCC2)C(=O)N1c1cc([O-])c(Br)cc1F	ZINC000103208653	212081064	/nfs/dbraw/zinc/08/10/64/212081064.db2.gz	CKWHNDPTTWRRCM-QGZVFWFLSA-N	-1	1	382.229	4.040	1	30		GIEFMM
C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1[O-]	ZINC000071340390	222183519	/nfs/dbraw/zinc/18/35/19/222183519.db2.gz	WDJBMBVBTXJZLZ-SOFGYWHQSA-N	-1	1	389.245	4.494	1	30		GIEFMM
Cc1ccc2c(c1C1=C([O-])c3ccccc3C(=O)C1=O)C(=O)c1ccccc1C2=O	ZINC000014613520	291139020	/nfs/dbraw/zinc/13/90/20/291139020.db2.gz	IIUMWNNPXUZODW-UHFFFAOYSA-N	-1	1	394.382	4.119	1	30	biogenic,in-vitro	GIEFMM
COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)c3c2OC(C)(C)C=C3)cc1OC	ZINC000013398293	560216355	/nfs/dbraw/zinc/21/63/55/560216355.db2.gz	MYVVQLOQHTYUSA-SOFGYWHQSA-N	-1	1	396.439	4.498	1	30	biogenic,in-vitro	GIEFMM
C=CCO[C@H]1C2=C(CCCC2)C(=O)N1c1cc([O-])c(Br)cc1F	ZINC000103208655	212081341	/nfs/dbraw/zinc/08/13/41/212081341.db2.gz	CKWHNDPTTWRRCM-KRWDZBQOSA-N	-1	1	382.229	4.040	1	30		GIEFMM
N#Cc1ccccc1COc1cc([O-])c2c(=O)c(O)c(-c3ccccc3)oc2c1	ZINC000064548409	222072984	/nfs/dbraw/zinc/07/29/84/222072984.db2.gz	QJENBLAIQKISIC-UHFFFAOYSA-N	-1	1	385.375	4.322	1	30		GIEFMM
CC(C)=CC[C@H]1C(=O)C(=C([O-])CCC(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100772832	571817136	/nfs/dbraw/zinc/81/71/36/571817136.db2.gz	RWECBKPOUYVUPL-AOMKIAJQSA-N	-1	1	376.493	4.016	1	30	endogenous,in-man	GIEFMM
C=C(C)[C@H]1Cc2c(c(O)cc3oc4cc([O-])c(CC=C(C)C)c(O)c4c(=O)c23)O1	ZINC000058591788	222054638	/nfs/dbraw/zinc/05/46/38/222054638.db2.gz	SEGCUVJLNASWOR-MRXNPFEDSA-N	-1	1	394.423	4.451	1	30	in-vivo	GIEFMM
O=C1Nc2cc(Cl)c(Br)cc2/C1=C1/Nc2ccccc2/C1=N\[O-]	ZINC000064446983	222070203	/nfs/dbraw/zinc/07/02/03/222070203.db2.gz	AYHJVVLHGMEXMJ-WQGZHNTLSA-N	-1	1	390.624	4.070	1	30		GIEFMM